[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C74H100N2O43S8 — CID 158084667

About [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 158084667) has the molecular formula C74H100N2O43S8 and a molecular weight of 1962.12 g/mol. Its IUPAC name is [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 158084667
• Molecular Formula: C74H100N2O43S8
• Molecular Weight: 1962.12 g/mol
• Exact Mass: 1960.35
• IUPAC Name: [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(=O)OCC12CC3C(CO)(O1)C(OS3(=O)=O)C2C.CC(=O)OCC12CC3C(COC(C)=O)(O1)C(OS3(=O)=O)C2C.CC1C2CC3(C#N)C(O2)C1OS3(=O)=O.CC1C2CC3(C)C(O2)C1OS3(=O)=O.CC1C2OC3C1OS(=O)(=O)C3C2C.CC1C2OC3C1OS(=O)(=O)C3C2C#N.COC(=O)C12CC3OC1C(OS2(=O)=O)C3C.COC(=O)C1C2OC3C(OS(=O)(=O)C31)C2C
• InChI: InChI=1S/C13H18O8S.C11H16O7S.2C9H12O6S.2C8H9NO4S.2C8H12O4S/c1-7-11-13(6-19-9(3)15)10(22(16,17)20-11)4-12(7,21-13)5-18-8(2)14;1-6-9-11(4-12)8(19(14,15)17-9)3-10(6,18-11)5-16-7(2)13;1-4-5-3-9(8(10)13-2)7(14-5)6(4)15-16(9,11)12;1-3-5-4(9(10)13-2)8-7(14-5)6(3)15-16(8,11)12;1-4-5-2-8(3-9)7(12-5)6(4)13-14(8,10)11;1-3-5-4(2-9)8-7(12-5)6(3)13-14(8,10)11;1-4-5-3-8(2)7(11-5)6(4)12-13(8,9)10;1-3-5-4(2)8-7(11-5)6(3)12-13(8,9)10/h7,10-11H,4-6H2,1-3H3;6,8-9,12H,3-5H2,1-2H3;4-7H,3H2,1-2H3;3-8H,1-2H3;4-7H,2H2,1H3;3-8H,1H3;4-7H,3H2,1-2H3;3-8H,1-2H3
• InChIKey: FNJCKTRXIBZZQB-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 620.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 9
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1962.12
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 158084667) is [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)OCC12CC3C(CO)(O1)C(OS3(=O)=O)C2C.CC(=O)OCC12CC3C(COC(C)=O)(O1)C(OS3(=O)=O)C2C.CC1C2CC3(C#N)C(O2)C1OS3(=O)=O.CC1C2CC3(C)C(O2)C1OS3(=O)=O.CC1C2OC3C1OS(=O)(=O)C3C2C.CC1C2OC3C1OS(=O)(=O)C3C2C#N.COC(=O)C12CC3OC1C(OS2(=O)=O)C3C.COC(=O)C1C2OC3C(OS(=O)(=O)C31)C2C.

What is the InChIKey of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is FNJCKTRXIBZZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8S.C11H16O7S.2C9H12O6S.2C8H9NO4S.2C8H12O4S/c1-7-11-13(6-19-9(3)15)10(22(16,17)20-11)4-12(7,21-13)5-18-8(2)14;1-6-9-11(4-12)8(19(14,15)17-9)3-10(6,18-11)5-16-7(2)13;1-4-5-3-9(8(10)13-2)7(14-5)6(4)15-16(9,11)12;1-3-5-4(9(10)13-2)8-7(14-5)6(3)15-16(8,11)12;1-4-5-2-8(3-9)7(12-5)6(4)13-14(8,10)11;1-3-5-4(2-9)8-7(12-5)6(3)13-14(8,10)11;1-4-5-3-8(2)7(11-5)6(4)12-13(8,9)10;1-3-5-4(2)8-7(11-5)6(3)12-13(8,9)10/h7,10-11H,4-6H2,1-3H3;6,8-9,12H,3-5H2,1-2H3;4-7H,3H2,1-2H3;3-8H,1-2H3;4-7H,2H2,1H3;3-8H,1H3;4-7H,3H2,1-2H3;3-8H,1-2H3.

What are the key properties of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1962.12 g/mol, XLogP of -2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2,6-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;2,9-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile;2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonitrile;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 158084667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).